N'-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N,N'-dipropylpentanediamide

C29H43N3O4 — CID 70145408

IUPACN'-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N,N'-dipropylpentanediamide
SMILESCCCNC(=O)CCCC(=O)N(CCC)[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
InChIInChI=1S/C29H43N3O4/c1-4-17-31-28(34)15-10-16-29(35)32(18-5-2)26(20-23-11-7-6-8-12-23)27(33)22-30-21-24-13-9-14-25(19-24)36-3/h6-9,11-14,19,26-27,30,33H,4-5,10,15-18,20-22H2,1-3H3,(H,31,34)/t26-,27+/m0/s1
InChIKeyDOXXFCVEQAAPDN-RRPNLBNLSA-N
MW497.68 g/mol
LogP3.69
Rot. Bonds17

About N'-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N,N'-dipropylpentanediamide

N'-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N,N'-dipropylpentanediamide (PubChem CID 70145408) has the molecular formula C29H43N3O4 and a molecular weight of 497.68 g/mol. Its IUPAC name is N'-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N,N'-dipropylpentanediamide.

Molecular Properties

Compound NameN'-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N,N'-dipropylpentanediamide
PubChem CID70145408
Molecular FormulaC29H43N3O4
Molecular Weight497.68 g/mol
Exact Mass497.33
IUPAC NameN'-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N,N'-dipropylpentanediamide
SMILESCCCNC(=O)CCCC(=O)N(CCC)[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
InChIInChI=1S/C29H43N3O4/c1-4-17-31-28(34)15-10-16-29(35)32(18-5-2)26(20-23-11-7-6-8-12-23)27(33)22-30-21-24-13-9-14-25(19-24)36-3/h6-9,11-14,19,26-27,30,33H,4-5,10,15-18,20-22H2,1-3H3,(H,31,34)/t26-,27+/m0/s1
InChIKeyDOXXFCVEQAAPDN-RRPNLBNLSA-N
XLogP3.69
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride
CID 21085324
(2R,3S)-3-(N-butylanilino)-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol
CID 141047743
2-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide
CID 70153229
3-heptan-4-ylsulfanyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]propanamide
CID 68608672
3-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 68611332
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylsulfonylpentanamide
CID 21087085
1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68608069
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methyl-5-[propanoyl(propyl)amino]benzamide
CID 21094764
3-(dipropylsulfamoyl)-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide
CID 21085813
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylsulfonylpropanamide;hydrochloride
CID 161311418
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N-(5-methoxypentyl)propane-1-sulfonamide
CID 154504440

Frequently Asked Questions

What is the IUPAC name of N'-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N,N'-dipropylpentanediamide?
The IUPAC name of N'-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N,N'-dipropylpentanediamide (CID 70145408) is N'-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N,N'-dipropylpentanediamide.
What is the SMILES notation for N'-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N,N'-dipropylpentanediamide?
The canonical SMILES for N'-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N,N'-dipropylpentanediamide is CCCNC(=O)CCCC(=O)N(CCC)[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1.
What is the InChIKey of N'-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N,N'-dipropylpentanediamide?
The InChIKey is DOXXFCVEQAAPDN-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H43N3O4/c1-4-17-31-28(34)15-10-16-29(35)32(18-5-2)26(20-23-11-7-6-8-12-23)27(33)22-30-21-24-13-9-14-25(19-24)36-3/h6-9,11-14,19,26-27,30,33H,4-5,10,15-18,20-22H2,1-3H3,(H,31,34)/t26-,27+/m0/s1.
What are the key properties of N'-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N,N'-dipropylpentanediamide?
N'-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N,N'-dipropylpentanediamide has a molecular weight of 497.68 g/mol, XLogP of 3.69, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N,N'-dipropylpentanediamide is sourced from PubChem (CID 70145408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).